2-(cyclopropylmethyl)-8-(4-hydroxy-3-methoxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 475025
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(c(cc1)O)OC)CCC2)CC1CC1
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H28N2O4/c1-27-18-11-16(5-6-17(18)24)20(26)22-10-2-8-21(13-22)9-7-19(25)23(14-21)12-15-3-4-15/h5-6,11,15,24H,2-4,7-10,12-14H2,1H3
• InChIKey: RIFPGQAFOPVXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(4-hydroxy-3-methoxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(4-hydroxy-3-methoxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(4-hydroxy-3-methoxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.945973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6308746
• LogD (pH = 7.4): 1.6189373
• Log P: 1.6310297
• 摩尔折射率: 102.324 cm^3
• 极化性: 39.270294 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.33
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4